2-(4-{2-[(2-methoxyphenyl)methoxy]phenyl}-3,5-dimethyl-1H-pyrazol-1-yl)acetamide

• ChemBase ID: 318284
• Molecular Formular: C21H23N3O3
• Molecular Mass: 365.42562
• Monoisotopic Mass: 365.17394161
• SMILES: n1(nc(c(c1C)c1c(OCc2c(OC)cccc2)cccc1)C)CC(=O)N
• Canonical SMILES: COc1ccccc1COc1ccccc1c1c(C)nn(c1C)CC(=O)N
• InChI: InChI=1S/C21H23N3O3/c1-14-21(15(2)24(23-14)12-20(22)25)17-9-5-7-11-19(17)27-13-16-8-4-6-10-18(16)26-3/h4-11H,12-13H2,1-3H3,(H2,22,25)
• InChIKey: WMIYEABHBSFSHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{2-[(2-methoxyphenyl)methoxy]phenyl}-3,5-dimethyl-1H-pyrazol-1-yl)acetamide
• IUPAC Traditional name: 2-(4-{2-[(2-methoxyphenyl)methoxy]phenyl}-3,5-dimethylpyrazol-1-yl)acetamide
• Synonyms: 2-(4-{2-[(2-methoxybenzyl)oxy]phenyl}-3,5-dimethyl-1H-pyrazol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.767771
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4582567
• LogD (pH = 7.4): 2.4594193
• Log P: 2.459434
• Molar Refractivity: 115.2846 cm^3
• Polarizability: 41.130894 Å^3
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.97
• LOG S: -4.4
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 7